Distinct configurations of antisite defects in ordered metal phosphates: Comparison between LiMnPO 4 and LiFePO 4

Sung Yoon Chung, Si Young Choi, Seongsu Lee, Yuichi Ikuhara

    Research output: Contribution to journalArticle

    52 Citations (Scopus)

    Abstract

    By using a combination of aberration-corrected high-angle annular dark-field scanning transmission electron microscopy, ab initio density-functional theory calculations, and neutron powder diffraction techniques, We have found completely different configurations of the antisite exchange defects in LiMnPO 4 and LiFePO 4, with a random distribution of the exchange pairs without aggregation in the former and with zigzag-type clustering behavior preferred in the latter. Recalling the compositional analogy and identical crystal structure of the two metal phosphates, such unexpectedly distinct arrangement of the same type of point defects is a notable structural aspect.

    Original languageEnglish
    Article number195501
    JournalPhysical Review Letters
    Volume108
    Issue number19
    DOIs
    Publication statusPublished - 2012 May 7

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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